Geometry & MOs

Info

ID:	40116
PubChem CID:	8143588
Reduced:	S2O3N4C17H25 (1)
Stoich.:	A2B3C4D17E25 (1)
Weight, g/mol:	380.190892
ΔH_f, kcal/mol:	-32.54
Dipole, Da:	9.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.853049
Charge, e:	1

Chem-info

IUPAC name:

4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CCN(CC)S(=O)(=O)C1=CC=CC(=C1)C2=NN(C(=S)O2)C[NH+]3CCCC3

DOS

IR

Vibrations